Article
Chemistry, Physical
Lars Gell, Karoliina Honkala
Summary: In this study, the hydrogenation reaction of levulinic acid on ligand-modified Pt(111) was investigated using DFT. The results demonstrate that the ligand-modified surface can change the reaction mechanism and improve the selectivity and rate of the desired reaction.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Yang He, Xiong Zhao, Changfeng Chen, Haobo Yu
Summary: This study investigated the water adsorption and H2S dissociation processes on Fe (111) surface using computational methods. It was found that water molecules can influence the dissociation of H2S on the metal surface, providing insights into the H2S corrosion process.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Zhiyu Yi, Le Lin, Xuda Luo, Yanxiao Ning, Qiang Fu
Summary: Interfacial interaction between supported catalysts and the underlying substrate is crucial in catalysis. This study demonstrates that the interaction between Cr2O7 and Au can be weakened by applying an electric field, allowing for manipulation of the individual clusters. However, surface alloying with Cu enhances the interaction and makes the manipulation difficult.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Xiuqin Dong, Changdong Li, Minhua Zhang
Summary: By studying the adsorption and dissociation processes of H2S on the surfaces of Co-Cu catalysts, the interaction between the catalyst and H2S and the sulfur poisoning mechanism on the catalyst can be clarified. This provides insights for improving the sulfur tolerance of Co-Cu catalysts.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Huanhuan Du, Guocai Tian
Summary: The study investigated the impact of functional group substitution on the reactivity and adsorption behavior of aluminum ILs on the Pt surface using first-principles methods. It was found that certain imidazolium ILs tend to adsorb on the Pt surface, aiding in the deposition of aluminum.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Physical
Lokanath Patra, Govind Mallick, Ravindra Pandey, Shashi P. Karna
Summary: Recently developed tungsten nitride (WN) ultrathin films are potentially good diffusion barriers in electronic and protective coatings. However, the stability and properties of these films are influenced by the surface interactions with impurities. Molecular and dissociative adsorptions of O-2 and H2O on both polar and nonpolar WN surfaces were investigated. The results show that nonpolar and W-terminated polar surfaces are highly reactive to O-2, while N-terminated surfaces have finite energy barriers for O-2 dissociation. Moreover, dissociation of H2O on WN surfaces is not spontaneous. Controlled conditions are recommended to obtain defect-free surfaces for growing energetically stable W-terminated ultrathin films with excellent mechanical strength.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Noah Baumann, Jinggang Lan, Marcella Iannuzzi
Summary: The first principles simulations of carbon dioxide adsorbed on the ceria (CeO2) (111) surface were discussed in terms of structural features, stability, charge transfer, and vibrational modes, using different density functional theory methods. The electronic structure of the reduced ceria surface was obtained by introducing oxygen vacancies, and bent CO2 configurations near the surface oxygen vacancy were identified as the most stable minima. The concentration of oxygen vacancies on the surface directly impacts the relative stability of potential adsorption configurations, and the vibrational analyses showed promising agreement with previous theoretical and experimental results.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
E. E. Hernandez-Vazquez, S. Lopez-Moreno, F. Munoz, J. L. Ricardo-Chavez, J. L. Moran-Lopez
Summary: Theoretical study on the adsorption of Mn trimer on Au(111) and Cu(111) surfaces was conducted. The lowest energy configuration for the trimer on both metals was found to be the AF(Delta) configuration, forming an isosceles triangle.
Article
Chemistry, Physical
Shijiu Liu, Zhikang Zhou, Jianmin Chen, Yu Fu, Canying Cai
Summary: The adsorption and dissociation of CO2 on perfect and oxygen-deficient gamma-Al2O3(1 0 0) were studied using first-principles calculations. It was found that CO2 molecules physically absorb at perfect gamma-Al2O3(1 0 0) without decomposition. However, in the presence of oxygen vacancies, CO2 can directly decompose or adsorb at adjacent Al sites and then rotate to the oxygen vacancy for decomposition. The charge transfer between CO2 and the surface was analyzed to understand the effect of oxygen deficiency on CO2 adsorption and decomposition. Overall, the presence of oxygen vacancies promotes CO2 activation and has practical importance in catalytic CO2 conversion and controlling oxidation processes.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Liang Zhao, Wenjin Luo, Zhijing Huang, Zihan Yan, Hui Jia, Wei Pei, Yusong Tu
Summary: Using first-principles calculations, we investigated the oxygen dissociation and oxidized structure on the pristine C3N monolayer in air. We found that the C3N monolayer has more O2 adsorption sites and stronger O2 adsorption compared to graphene. The most preferable dissociation pathway involves an intermediate state with chemisorbed O2, indicating that the C3N monolayer is more susceptible to oxidation. Additionally, the most stable oxidized structure is not produced by the most preferable dissociation pathway, but through a direct dissociation process. These findings deepen the understanding of the chemical stability of 2D carbon nitrides and can provide insights into surface chemical structure tailoring.
APPLIED SURFACE SCIENCE
(2023)
Article
Physics, Condensed Matter
Zhansheng Lu, Songjie Meng, Yudong Pang, Guoliang Xu, Dongwei Ma, Shamraiz Hussain Talib, Zongxian Yang
Summary: Increasing the external-electric field enhances the activation of O2 on Pt/Graphene, and the charge-transfer from the surface to the adsorbed O2 plays a significant role in this process, resulting in the formation of peroxide-anion.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Mining & Mineral Processing
Yingchao Liu, Jianhua Chen, Yuqiong Li, Cuihua Zhao
Summary: This study investigates the adsorption behaviors of H2O and O-2 on the chalcopyrite surface using density functional theory (DFT). The results show that H2O preferentially adsorbs on the surface Fe atoms, while the most stable adsorption of O-2 occurs on the hollow Fe-Fe site.
INTERNATIONAL JOURNAL OF MINING SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Ziwei Xu, Feng Ding
Summary: This study reveals that the shape of the catalyst has an impact on the formation process of SWCNTs, and that using catalyst particles with higher curvature and catalytic reactions involving Pt adatom on the catalyst surface can promote the synthesis of SWCNTs.
Article
Chemistry, Physical
Bret Jackson
Summary: This study investigates the methane trapping on Ir(111) surface using quantum mechanics, showing the impact of molecular orientation, surface corrugation, and chemical nature of the metal on the trapping mechanism. It also reveals the sensitivity of trapping probability to temperature and the influence of phonon coupling and lattice motion on the trapping behavior. Additionally, the study demonstrates good agreement with experiment and previous research, highlighting the complex interplay of various factors in the trapping process.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jingli Shi, Gan Li, Lei Wan, Tao Gao, Wenhua Luo
Summary: This paper investigates the adsorption of oxygen on plutonium hydride in humid conditions using first-principles DFT method, shedding light on the interactions between hydride, oxygen, and water.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Liang Gao, Liang Zhang, Qiang Fu, Yuxiang Bu
Summary: This study reveals the hydration dynamics of two correlated electrons in liquid water and their unique phenomena associated with water radiolysis for the first time through molecular dynamics. The formation of closed-shell and open-shell dielectron hydrates, as well as the conversion mechanism between them controlled by solvent fluctuations, are elucidated. Additionally, a process of double proton transfer mediated charge separation is observed, and the evolution dynamics of e(2aq)(2-) in triggering hydrogen evolution in aqueous solutions is analyzed in detail.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Materials Science, Multidisciplinary
Xu Qiu, Guangjun Tian, Chengwei Lin, Yuyu Pan, Xiyun Ye, Bohan Wang, Dongge Ma, Dehua Hu, Yi Luo, Yuguang Ma
Summary: A design strategy to achieve narrowband emission of organic fluorescent emitters is proposed by enhancing low-frequency vibronic coupling while reducing high-frequency ones. The designed QAO derivatives exhibit better performance with narrowest band emissions in toluene and doped devices.
ADVANCED OPTICAL MATERIALS
(2021)
Article
Chemistry, Applied
Jianmei Han, Qiang Fu, Baojuan Xi, Xuyan Ni, Chenglin Yan, Jinkui Feng, Shenglin Xiong
Summary: The multifunctional interlayer designed in this study can effectively hinder the diffusion of polysulfides, improving the performance of lithium-sulfur batteries.
JOURNAL OF ENERGY CHEMISTRY
(2021)
Article
Chemistry, Physical
Fan Wu, Shaoqi Zhan, Li Yang, Zhiwen Zhuo, Xijun Wang, Xiyu Li, Yi Luo, Jun Jiang
Summary: Shorter distance between intermediates adsorbed on two active sites in a curved nanocone can enhance OER activity through two different mechanisms.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Rui-Pu Wang, Ben Yang, Qiang Fu, Yao Zhang, Rui Zhu, Xiao-Ru Dong, Yang Zhang, Bing Wang, Jin-Long Yang, Yi Luo, Zhen-Chao Dong, J. G. Hou
Summary: In this work, we demonstrated real-time tracking of bond breaking and making processes of an up-standing melamine molecule chemisorbed on Cu(100) using subnanometer resolved tip-enhanced Raman spectroscopy (TERS). The results indicate the chemical and structural sensitivity of TERS for single-molecule recognition beyond flat-lying planar molecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Multidisciplinary Sciences
Jiayu Xu, Xiang Zhu, Shijing Tan, Yao Zhang, Bin Li, Yunzhe Tian, Huan Shan, Xuefeng Cui, Aidi Zhao, Zhenchao Dong, Jinlong Yang, Yi Luo, Bing Wang, J. G. Hou
Summary: The study utilized STM, AFM, and TERS techniques to characterize pentacene on the Ag(110) surface, successfully correlating the structural and chemical heterogeneities of three pentacene-derivative species and providing a comprehensive solution for determining chemical structures.
Article
Multidisciplinary Sciences
Fan-Fang Kong, Xiao-Jun Tian, Yang Zhang, Yun-Jie Yu, Shi-Hao Jing, Yao Zhang, Guang-Jun Tian, Yi Luo, Jin-Long Yang, Zhen-Chao Dong, J. G. Hou
Summary: Vibronic coupling within a single pentacene molecule was investigated through imaging the spatial distribution of single-molecule electroluminescence, revealing its importance in electronic transitions. The effect of different vibronic coupling modes on electron distributions in real space was resolved using scanning tunneling microscopy induced luminescence.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Yu Gu, Baojuan Xi, Wenzhi Tian, Hua Zhang, Qiang Fu, Shenglin Xiong
Summary: Studying atomic interface regulation for optimizing single-atom catalysts proves to be a worthwhile research topic, with the successful preparation of a novel W-NO/NC catalyst through the introduction of an oxygen-bridged [WO4] tetrahedron. This catalyst demonstrates excellent selectivity and activity for the electrochemical nitrogen reduction reaction, highlighting the importance of coordination structure in influencing properties.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Shan Huang, Liang Gao, Qiang Fu, Yuxiang Bu
Summary: The study proposed a new computational scheme to describe the work function of electrides and investigated the relationship between structural characteristics and work function. The results show that external strain has little impact on the work function, but interior heteroatom doping and distortion can bring significant changes. These findings may contribute to the rational design of electride-based catalysts and devices.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Yiwei Liu, Bingxue Wang, Qiang Fu, Wei Liu, Yu Wang, Lin Gu, Dingsheng Wang, Yadong Li
Summary: By constructing isolated single Pd atom in a polyoxometalate-based metal-organic framework, the selective semi-hydrogenation of acetylene in an ethylene-rich gas stream can be achieved, resulting in a high selectivity of ethylene product.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Guangjun Tian, Feifei Qiu, Ce Song, Sai Duan, Yi Luo
Summary: The study proposes a new mechanism for controlling the photon emission of a single molecule using the in situ electric field in biased metallic nanojunctions. The proposed mechanism was theoretically verified and the switching effect can be achieved by changing bias polarity or tip-height. This finding suggests that the in situ electric field could have a significant role in the design of optoelectronic molecular devices.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Jiahui Zhang, Junjun Tan, Ruoqi Pei, Shuji Ye, Yi Luo
Summary: Experimental evidence shows the presence of an ordered molecular water layer at hydrophobic fluorinated polymer surfaces like PTFE, which differs from the macroscopic hydrophobicity of the surface and exhibits unique vibrational and structural properties. The water layer at PTFE surface has a distinctive cyclic water tetramer structure and a vibrational relaxation time without frequency dependence, indicating homogeneous dynamics of OH groups in the water layer.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Nanoscience & Nanotechnology
Fan-Fang Kong, Xiao-Jun Tian, Yang Zhang, Yao Zhang, Gong Chen, Yun-Jie Yu, Shi-Hao Jing, Hong-Ying Gao, Yi Luo, Jin-Long Yang, Zhen-Chao Dong, J. G. Hou
Summary: This study demonstrates a transition from incoherent to coherent electronic energy transfer in donor-acceptor model systems by precisely controlling the separations. Through scanning tunnelling microscopy induced luminescence, two new emission peaks were observed with decreasing intermolecular distance. The spatially resolved spectroscopic images of the redshifted emission reveal a delocalized nature of the excitonic state over the whole heterodimer, suggesting a coherent wave-like transfer of the excitons.
NATURE NANOTECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Cheng Xiao, Debajeet K. Bora, Per-Anders Glans, Guo Jinghua, Luo Yi
Summary: This study theoretically investigates the X-ray absorption spectrum of Co2+ in an octahedral symmetric ligand field using multiplet calculation method. It discusses the impact of crystal field and charge transfer effect on X-ray absorption features, and compares the results with CoO and CoCl2 with the same O-h symmetrical local structure. The experimentally observed multiplet spectra features are assigned to different spin states and related to crystal field strength, revealing the charge transfer effect.
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
(2021)
Article
Chemistry, Multidisciplinary
Feifei Qiu, Zu-Yong Gong, Dongwei Cao, Ce Song, Guangjun Tian, Sai Duan, Yi Luo
Summary: Tip-enhanced fluorescence excitation (TEFE) is a new technique that utilizes highly confined plasmonic field to directly visualize the vibronic effect of a single molecule in real space for arbitrary excited states. Numerical simulations confirm that TEFE can identify vibronic couplings originating from Herzberg-Teller active modes.
